#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/27/2012728.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012728_Fobs loop_ _publ_author_name 'Kemmitt, Tim' 'Gainsford, Graeme J.' 'Robson-Marsden, Hana' _publ_section_title ; Multiple bridging modes in a novel trinuclear titanium 1,3-dioxypropane compound, Ti~3~(methyliminodiethanolate)~2~(1,3-propanediolate)~4~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m310 _journal_page_last m312 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.842 _cell_angle_gamma 90.000 _cell_length_a 11.7325 _cell_length_b 18.4151 _cell_length_c 13.7028 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7995 _[local]_cod_data_source_file ta1372Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HM21 in P2(1)/n 9/1/2002 TA1372' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 77117.11 74997.34 600.33 o 4 0 0 1327.65 1254.15 15.25 o 6 0 0 9683.80 9932.69 82.41 o 8 0 0 4685.34 4749.48 40.85 o 10 0 0 845.68 845.17 34.31 o 12 0 0 254.76 242.58 26.60 o 14 0 0 277.74 202.76 23.55 o 1 1 0 144.96 125.09 13.13 o 2 1 0 35.77 20.24 4.38 o 3 1 0 1414.81 1426.99 31.47 o 4 1 0 1279.32 1056.48 10.10 o 5 1 0 352.80 335.21 20.23 o 6 1 0 7063.87 6695.83 47.57 o 7 1 0 581.45 623.01 15.48 o 8 1 0 3675.42 4047.69 32.90 o 9 1 0 400.65 425.89 13.46 o 10 1 0 201.17 179.89 15.12 o 11 1 0 38.34 19.21 11.68 o 12 1 0 1564.50 1826.25 38.09 o 13 1 0 58.71 41.48 12.89 o 14 1 0 494.15 544.57 28.12 o 0 2 0 30122.34 27964.83 610.30 o 1 2 0 77.41 103.47 3.35 o 2 2 0 5312.91 5630.35 39.52 o 3 2 0 47.44 48.48 5.70 o 4 2 0 724.53 679.45 8.50 o 5 2 0 121.74 114.18 4.91 o 6 2 0 611.81 564.90 20.82 o 7 2 0 1724.96 1880.34 23.18 o 8 2 0 892.17 964.31 14.77 o 9 2 0 1053.82 973.93 24.13 o 10 2 0 618.90 650.29 19.96 o 11 2 0 289.82 284.31 11.70 o 12 2 0 0.83 -10.48 10.48 o 13 2 0 120.53 69.15 13.01 o 14 2 0 495.88 565.97 31.05 o 1 3 0 1649.91 1631.05 15.31 o 2 3 0 9808.22 9233.07 113.82 o 3 3 0 7028.45 7365.10 54.26 o 4 3 0 8014.11 7785.46 48.93 o 5 3 0 14222.44 15747.05 79.91 o 6 3 0 37.49 37.70 4.11 o 7 3 0 1594.62 1660.43 17.87 o 8 3 0 131.26 134.73 9.77 o 9 3 0 710.42 692.90 13.93 o 10 3 0 86.43 59.41 7.66 o 11 3 0 563.66 534.76 13.64 o 12 3 0 19.73 7.54 9.33 o 13 3 0 109.01 71.08 12.80 o 14 3 0 4.23 40.84 20.40 o 0 4 0 256.40 330.86 20.51 o 1 4 0 8067.23 7767.52 57.99 o 2 4 0 3796.94 3587.63 48.37 o 3 4 0 153.74 135.93 9.81 o 4 4 0 6182.45 5973.78 45.83 o 5 4 0 2331.53 2533.83 25.98 o 6 4 0 663.50 638.95 17.70 o 7 4 0 670.21 702.39 16.18 o 8 4 0 13168.87 14490.60 126.20 o 9 4 0 101.84 110.48 7.31 o 10 4 0 3421.76 3805.45 39.76 o 11 4 0 276.62 252.02 13.38 o 12 4 0 147.69 114.56 14.49 o 13 4 0 31.62 14.12 13.28 o 14 4 0 339.96 319.73 46.24 o 1 5 0 1736.95 1613.38 17.32 o 2 5 0 31527.92 29507.44 124.38 o 3 5 0 2390.97 2295.82 22.79 o 4 5 0 15045.43 15090.99 120.73 o 5 5 0 5751.82 5858.04 39.52 o 6 5 0 1155.33 1172.85 18.38 o 7 5 0 566.27 518.37 11.04 o 8 5 0 2697.06 2973.46 23.92 o 9 5 0 1813.51 1871.56 19.57 o 10 5 0 59.49 28.76 7.82 o 11 5 0 16.51 17.94 9.49 o 12 5 0 15.61 5.75 10.25 o 13 5 0 58.61 56.76 13.55 o 14 5 0 207.75 190.56 53.97 o 0 6 0 455.17 429.28 12.93 o 1 6 0 8276.62 7812.51 61.98 o 2 6 0 3918.03 4024.24 35.32 o 3 6 0 4138.60 4311.68 48.32 o 4 6 0 6552.24 6314.75 49.93 o 5 6 0 158.89 146.78 5.21 o 6 6 0 691.29 728.42 10.39 o 7 6 0 582.73 617.00 16.91 o 8 6 0 3322.97 3648.27 26.81 o 9 6 0 664.89 648.08 13.21 o 10 6 0 935.22 978.68 15.86 o 11 6 0 193.37 125.22 11.96 o 12 6 0 24.88 12.76 10.85 o 13 6 0 27.82 -3.95 19.11 o 14 6 0 263.15 313.56 68.51 o 1 7 0 2135.72 1981.11 18.92 o 2 7 0 619.53 467.22 11.07 o 3 7 0 17793.65 18641.89 157.42 o 4 7 0 623.27 594.92 16.95 o 5 7 0 2229.88 2443.97 18.96 o 6 7 0 1600.89 1499.61 14.82 o 7 7 0 87.91 65.69 7.10 o 8 7 0 2421.89 2571.31 21.69 o 9 7 0 313.27 279.54 14.81 o 10 7 0 954.00 981.53 28.92 o 11 7 0 3.93 -8.20 9.35 o 12 7 0 315.88 285.02 16.35 o 13 7 0 120.39 96.84 22.21 o 0 8 0 10810.46 9813.89 150.51 o 1 8 0 3464.41 3355.66 52.49 o 2 8 0 7111.73 6591.01 61.49 o 3 8 0 5610.60 5827.44 40.57 o 4 8 0 264.61 256.22 11.07 o 5 8 0 12.38 10.28 4.64 o 6 8 0 3065.74 3106.22 35.54 o 7 8 0 527.99 507.53 22.92 o 8 8 0 20.17 14.40 10.18 o 9 8 0 137.70 145.04 10.03 o 10 8 0 5.17 0.63 8.54 o 11 8 0 442.19 494.66 28.88 o 12 8 0 176.30 165.35 22.18 o 13 8 0 22.24 28.51 26.83 o 1 9 0 322.63 358.06 13.02 o 2 9 0 15.64 20.85 6.90 o 3 9 0 19857.57 19523.60 159.82 o 4 9 0 1072.55 867.79 13.07 o 5 9 0 7577.00 7621.87 73.81 o 6 9 0 8680.14 8772.98 78.65 o 7 9 0 28.53 30.07 6.39 o 8 9 0 536.21 542.67 17.31 o 9 9 0 115.98 84.05 8.04 o 10 9 0 838.46 864.76 28.38 o 11 9 0 80.18 59.32 13.14 o 12 9 0 673.03 708.04 32.17 o 13 9 0 233.04 202.64 19.79 o 0 10 0 5301.23 5234.38 90.46 o 1 10 0 1829.53 1713.17 20.41 o 2 10 0 2389.24 2395.36 19.01 o 3 10 0 105.78 77.56 5.81 o 4 10 0 242.81 228.45 8.06 o 5 10 0 704.38 755.60 12.89 o 6 10 0 836.60 861.09 17.43 o 7 10 0 167.00 163.13 7.60 o 8 10 0 572.16 545.03 15.08 o 9 10 0 1026.99 1127.67 28.63 o 10 10 0 21.02 27.45 12.28 o 11 10 0 262.74 243.06 14.29 o 12 10 0 24.07 28.17 15.82 o 13 10 0 2.07 14.08 20.80 o 1 11 0 119.76 104.61 5.27 o 2 11 0 2907.36 2926.57 27.69 o 3 11 0 583.03 655.90 20.30 o 4 11 0 912.33 865.97 14.84 o 5 11 0 91.64 110.39 7.92 o 6 11 0 861.18 938.46 15.49 o 7 11 0 675.05 668.29 24.50 o 8 11 0 674.65 722.31 23.86 o 9 11 0 249.74 200.89 10.68 o 10 11 0 124.94 92.75 13.03 o 11 11 0 0.43 10.99 14.96 o 12 11 0 202.89 161.81 20.25 o 0 12 0 550.78 632.71 17.38 o 1 12 0 3987.24 4047.81 43.34 o 2 12 0 40.91 33.95 7.53 o 3 12 0 170.12 142.17 10.21 o 4 12 0 825.95 817.83 20.57 o 5 12 0 879.91 915.02 15.36 o 6 12 0 391.55 336.04 11.26 o 7 12 0 337.41 387.27 17.91 o 8 12 0 765.09 736.67 20.04 o 9 12 0 506.99 600.65 26.97 o 10 12 0 573.07 629.67 40.08 o 11 12 0 41.88 6.66 16.50 o 12 12 0 42.21 16.52 17.11 o 1 13 0 3286.70 3276.86 47.20 o 2 13 0 453.95 408.63 14.50 o 3 13 0 4313.56 4597.40 64.35 o 4 13 0 278.38 291.87 13.88 o 5 13 0 3125.10 3551.13 31.83 o 6 13 0 102.45 77.75 10.55 o 7 13 0 2170.86 2514.57 32.87 o 8 13 0 68.82 43.20 11.81 o 9 13 0 293.29 303.63 25.44 o 10 13 0 24.22 -18.03 18.03 o 11 13 0 593.65 706.98 58.31 o 12 13 0 1.74 4.71 27.79 o 0 14 0 19.46 24.98 11.44 o 1 14 0 4018.57 4141.61 35.00 o 2 14 0 316.16 274.30 11.71 o 3 14 0 73.55 47.91 8.41 o 4 14 0 697.84 643.82 21.63 o 5 14 0 823.35 853.80 18.07 o 6 14 0 218.54 173.20 12.81 o 7 14 0 285.04 331.40 16.41 o 8 14 0 0.37 -10.47 18.52 o 9 14 0 110.63 96.06 19.96 o 10 14 0 200.76 168.96 17.42 o 11 14 0 9.26 27.36 21.60 o 1 15 0 0.05 1.80 11.21 o 2 15 0 1553.78 1783.65 38.32 o 3 15 0 116.45 132.07 13.42 o 4 15 0 59.65 45.17 9.67 o 5 15 0 307.44 294.55 14.56 o 6 15 0 164.57 156.90 12.00 o 7 15 0 709.50 714.46 27.50 o 8 15 0 21.19 19.45 13.62 o 9 15 0 68.65 35.94 18.52 o 10 15 0 208.16 188.04 21.49 o 11 15 0 56.73 32.39 27.82 o 0 16 0 51.11 37.62 21.63 o 1 16 0 2.85 -7.85 11.19 o 2 16 0 298.24 262.31 12.41 o 3 16 0 27.01 37.47 13.94 o 4 16 0 1457.07 1590.35 31.67 o 5 16 0 34.59 39.06 16.29 o 6 16 0 10.89 6.11 12.51 o 7 16 0 142.35 69.30 20.85 o 8 16 0 454.46 546.91 35.11 o 9 16 0 201.43 148.18 15.97 o 10 16 0 482.85 510.29 34.45 o 1 17 0 203.41 188.61 11.63 o 2 17 0 52.12 40.51 10.95 o 3 17 0 700.64 768.56 43.20 o 4 17 0 5.56 -7.02 12.36 o 5 17 0 1125.14 1257.07 40.43 o 6 17 0 227.22 232.98 26.46 o 7 17 0 315.17 280.98 32.95 o 8 17 0 71.97 19.46 15.71 o 9 17 0 17.24 45.80 18.40 o 0 18 0 460.83 485.51 32.15 o 1 18 0 267.13 231.56 17.72 o 2 18 0 210.50 200.03 19.54 o 3 18 0 549.35 585.10 50.14 o 4 18 0 134.48 125.61 20.28 o 5 18 0 0.44 -2.48 14.01 o 6 18 0 0.11 12.66 14.84 o 7 18 0 654.67 748.04 24.61 o 8 18 0 113.92 101.82 30.89 o 9 18 0 485.14 515.93 52.03 o 1 19 0 234.47 228.20 20.19 o 2 19 0 174.80 164.42 13.51 o 3 19 0 337.04 378.01 21.28 o 4 19 0 124.30 133.02 24.46 o 5 19 0 486.31 522.80 53.99 o 6 19 0 6.28 0.49 18.13 o 7 19 0 0.04 14.85 21.18 o 8 19 0 16.15 11.63 18.51 o 0 20 0 3.36 -11.17 19.36 o 1 20 0 477.82 491.31 33.11 o 2 20 0 51.55 44.06 14.04 o 3 20 0 65.44 51.45 15.33 o 4 20 0 108.71 128.79 23.99 o 5 20 0 98.68 66.32 16.86 o 6 20 0 30.64 12.22 18.33 o 7 20 0 1.59 10.72 21.74 o 1 21 0 62.85 79.21 22.61 o 2 21 0 54.14 69.64 20.58 o 3 21 0 29.38 23.15 17.18 o 4 21 0 30.67 81.22 19.11 o 5 21 0 42.97 8.54 37.06 o 0 22 0 622.17 730.87 96.58 o 1 22 0 302.70 315.44 24.19 o 2 22 0 547.80 691.75 73.33 o 3 22 0 75.59 58.35 18.74 o 4 22 0 17.97 -7.88 35.65 o -13 0 1 370.71 312.22 27.00 o -11 0 1 4138.51 4905.25 53.46 o -9 0 1 1704.58 1860.09 52.37 o -7 0 1 10355.34 10404.38 60.78 o -5 0 1 3119.27 2933.30 61.67 o -3 0 1 2998.31 2689.23 42.38 o 3 0 1 85.06 106.83 21.83 o 5 0 1 2596.14 2369.69 37.97 o 7 0 1 12997.14 13655.00 68.19 o 9 0 1 760.59 817.78 31.04 o 11 0 1 1491.10 1704.00 30.34 o 13 0 1 2329.23 2914.79 56.08 o -14 1 1 189.11 156.22 14.97 o -13 1 1 305.64 268.25 22.35 o -12 1 1 360.70 356.30 29.31 o -11 1 1 65.03 83.23 17.27 o -10 1 1 345.09 345.34 15.38 o -9 1 1 736.20 776.55 16.19 o -8 1 1 162.10 206.24 10.29 o -7 1 1 7453.67 8388.22 83.12 o -6 1 1 450.22 433.70 16.31 o -5 1 1 610.08 503.82 10.63 o -4 1 1 4870.04 4947.04 24.94 o -3 1 1 13655.45 13375.66 104.46 o -2 1 1 326.84 398.06 8.93 o -1 1 1 59097.19 55101.52 769.41 o 0 1 1 481.16 492.81 5.25 o 1 1 1 85073.05 81194.76 304.43 o 2 1 1 159.97 120.03 9.76 o 3 1 1 3913.74 3782.32 65.60 o 4 1 1 123.17 186.77 7.71 o 5 1 1 2346.39 2163.67 24.76 o 6 1 1 4626.56 4703.41 38.96 o 7 1 1 1013.93 1079.75 26.31 o 8 1 1 1862.62 1926.20 19.40 o 9 1 1 373.45 322.21 22.56 o 10 1 1 5.29 -7.89 7.89 o 11 1 1 112.72 103.87 9.21 o 12 1 1 11.93 11.39 12.90 o 13 1 1 88.98 42.10 21.76 o 14 1 1 4.10 34.10 19.61 o -14 2 1 64.43 54.67 22.13 o -13 2 1 60.80 56.69 13.36 o -12 2 1 156.14 111.69 17.43 o -11 2 1 603.76 653.59 17.55 o -10 2 1 330.54 332.27 15.60 o -9 2 1 327.23 312.11 12.75 o -8 2 1 1324.85 1444.62 22.38 o -7 2 1 1366.23 1511.08 29.01 o -6 2 1 1382.24 1485.44 14.64 o -5 2 1 741.58 910.45 14.44 o -4 2 1 3465.85 3483.24 30.83 o -3 2 1 13301.85 13264.39 114.95 o -2 2 1 23734.10 24026.45 137.14 o 0 2 1 40482.50 37382.79 295.84 o 1 2 1 6070.28 5928.80 41.51 o 2 2 1 4334.30 4474.67 30.20 o 3 2 1 5516.01 5344.00 52.44 o 4 2 1 1673.19 1650.68 16.05 o 5 2 1 3726.53 3701.52 24.77 o 6 2 1 2058.20 2118.71 19.37 o 7 2 1 9950.30 10461.15 70.12 o 8 2 1 3761.80 3994.96 36.27 o 9 2 1 75.94 52.90 10.42 o 10 2 1 1370.37 1417.94 20.00 o 11 2 1 239.32 203.63 9.82 o 12 2 1 81.58 55.38 13.60 o 13 2 1 85.99 32.79 14.82 o 14 2 1 16.24 31.62 19.54 o -14 3 1 444.83 427.73 47.78 o -13 3 1 165.25 123.95 17.43 o -12 3 1 291.89 249.57 15.92 o -11 3 1 1706.95 1955.43 21.96 o -10 3 1 1947.90 2112.94 21.65 o -9 3 1 4042.71 4434.21 38.13 o -8 3 1 748.98 772.31 11.97 o -7 3 1 8.40 7.88 4.74 o -6 3 1 5658.76 4925.44 45.60 o -5 3 1 6475.58 5937.52 32.18 o -4 3 1 12841.23 11940.77 72.64 o -3 3 1 982.43 848.94 8.96 o -2 3 1 2845.16 2887.92 20.62 o -1 3 1 4396.94 4123.13 42.72 o 0 3 1 12.72 19.65 3.69 o 1 3 1 0.54 18.44 3.53 o 2 3 1 22379.38 21269.04 119.30 o 3 3 1 6449.23 6337.67 75.69 o 4 3 1 2438.59 2163.28 22.23 o 5 3 1 16.16 21.30 3.36 o 6 3 1 1451.08 1584.67 16.14 o 7 3 1 4826.52 5012.41 26.24 o 8 3 1 19.55 25.33 5.68 o 9 3 1 2946.23 3216.21 47.27 o 10 3 1 401.75 452.42 12.51 o 11 3 1 818.55 919.48 15.92 o 12 3 1 150.26 129.08 10.48 o 13 3 1 406.10 440.19 25.94 o 14 3 1 98.27 74.36 19.65 o -14 4 1 46.70 51.48 36.25 o -13 4 1 1.81 3.29 16.38 o -12 4 1 7.30 -8.24 11.50 o -11 4 1 19.00 0.04 8.29 o -10 4 1 53.16 39.18 9.49 o -9 4 1 61.76 34.19 9.50 o -8 4 1 516.11 611.29 14.91 o -7 4 1 904.44 921.14 11.30 o -6 4 1 5415.86 6050.74 46.15 o -5 4 1 5022.55 4791.69 42.17 o -4 4 1 14879.86 15307.87 80.81 o -3 4 1 41209.42 40323.98 236.35 o -2 4 1 5090.01 4744.16 55.67 o -1 4 1 14875.68 14019.59 89.61 o 0 4 1 20995.76 19096.68 181.80 o 1 4 1 10277.76 9831.64 86.96 o 2 4 1 906.71 889.87 11.19 o 3 4 1 4163.28 3552.14 33.93 o 4 4 1 1196.60 1140.27 19.73 o 5 4 1 1884.99 1604.22 19.07 o 6 4 1 2064.54 2071.72 26.18 o 7 4 1 585.15 621.83 10.61 o 8 4 1 901.04 963.01 15.19 o 9 4 1 6.59 12.44 6.62 o 10 4 1 32.85 29.39 7.52 o 11 4 1 9.41 3.05 9.24 o 12 4 1 165.14 128.18 18.89 o 13 4 1 114.43 75.91 13.93 o 14 4 1 287.76 213.56 20.42 o -14 5 1 14.39 39.58 26.12 o -13 5 1 425.89 492.45 23.25 o -12 5 1 75.27 67.02 11.92 o -11 5 1 411.27 385.78 17.37 o -10 5 1 405.21 340.79 13.00 o -9 5 1 4135.92 4463.44 34.10 o -8 5 1 257.92 288.95 13.38 o -7 5 1 5789.67 5925.15 71.99 o -6 5 1 260.27 273.26 10.28 o -5 5 1 576.04 625.30 14.49 o -4 5 1 2626.91 2663.60 20.81 o -3 5 1 4100.08 4007.53 30.50 o -2 5 1 3565.26 3581.00 27.06 o -1 5 1 2398.29 2288.53 22.98 o 0 5 1 10309.75 9330.02 78.31 o 1 5 1 4105.68 3798.92 26.32 o 2 5 1 71.66 108.01 4.88 o 3 5 1 10606.77 10127.19 59.80 o 4 5 1 5569.07 5637.72 47.89 o 5 5 1 9753.73 10372.99 92.42 o 6 5 1 1054.74 956.05 13.67 o 7 5 1 98.40 81.14 5.85 o 8 5 1 320.58 372.78 20.53 o 9 5 1 2352.97 2718.68 23.50 o 10 5 1 0.72 -5.88 7.70 o 11 5 1 1530.11 1799.94 22.94 o 12 5 1 91.12 33.62 11.89 o 13 5 1 0.17 0.95 18.98 o 14 5 1 1.48 -17.28 24.09 o -14 6 1 24.42 24.52 35.11 o -13 6 1 26.19 -9.68 15.59 o -12 6 1 402.10 354.15 23.13 o -11 6 1 17.76 5.93 10.63 o -10 6 1 278.48 252.64 10.80 o -9 6 1 42.90 48.57 7.12 o -8 6 1 513.09 580.25 15.89 o -7 6 1 5029.09 5196.26 45.27 o -6 6 1 308.48 280.41 8.03 o -5 6 1 129.11 195.10 6.54 o -4 6 1 4464.70 4725.90 47.49 o -3 6 1 29314.30 29757.37 167.71 o -2 6 1 2305.87 2203.74 27.80 o -1 6 1 20486.56 18731.33 118.58 o 0 6 1 1285.42 1095.04 15.94 o 1 6 1 631.14 587.50 7.67 o 2 6 1 39.40 34.10 5.85 o 3 6 1 29.58 28.08 4.25 o 4 6 1 1591.80 1594.92 27.59 o 5 6 1 743.22 818.46 19.00 o 6 6 1 96.37 82.14 5.06 o 7 6 1 72.51 35.67 5.76 o 8 6 1 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